N-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide

• ChemBase编号: 519424
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(CC(=O)N2Cc3c(CC2)ccc(NC(=O)c2ccncc2)c3)nonc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)Cc1nonc1C
• InChI: InChI=1S/C20H19N5O3/c1-13-18(24-28-23-13)11-19(26)25-9-6-14-2-3-17(10-16(14)12-25)22-20(27)15-4-7-21-8-5-15/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,22,27)
• InChIKey: FGILCZNHHWDVNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-4-carboxamide
• 别名: N-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.214957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9958061
• LogD (pH = 7.4): 0.9960398
• Log P: 0.9960434
• 摩尔折射率: 104.8701 cm^3
• 极化性: 38.232094 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.76
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4